data_2dmof_moldraw_opt
_audit_creation_date              2019-09-18
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'FDD2'
_symmetry_Int_Tables_number       43
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  x+1/4,-y+1/4,z+1/4
  -x+1/4,y+1/4,z+1/4
  x,y+1/2,z+1/2
  -x,-y+1/2,z+1/2
  x+1/4,-y+3/4,z+3/4
  -x+1/4,y+3/4,z+3/4
  x+1/2,y,z+1/2
  -x+1/2,-y,z+1/2
  x+3/4,-y+1/4,z+3/4
  -x+3/4,y+1/4,z+3/4
  x+1/2,y+1/2,z
  -x+1/2,-y+1/2,z
  x+3/4,-y+3/4,z+1/4
  -x+3/4,y+3/4,z+1/4
_cell_length_a                    39.9068
_cell_length_b                    19.5033
_cell_length_c                    3.4987
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H1     H    -0.22540   0.53547  -0.38903   0.00000  Uiso   1.00
H5     H    -0.64163   0.62284  -0.37822   0.00000  Uiso   1.00
H9     H    -0.64081   0.40524  -0.62957   0.00000  Uiso   1.00
H13    H    -0.61036   0.51069  -0.38793   0.00000  Uiso   1.00
H17    H    -0.18138   0.25727  -0.14318   0.00000  Uiso   1.00
C1     C    -0.70029   0.52757  -0.77309   0.00000  Uiso   1.00
C5     C    -0.65270   0.57626  -0.49743   0.00000  Uiso   1.00
C9     C    -0.68561   0.46207  -0.76788   0.00000  Uiso   1.00
C13    C    -0.20500   0.40331  -0.40022   0.00000  Uiso   1.00
C17    C    -0.65265   0.45568  -0.63320   0.00000  Uiso   1.00
C21    C    -0.63589   0.51360  -0.49819   0.00000  Uiso   1.00
N1     N    -0.68423   0.58317  -0.63622   0.00000  Uiso   1.00
N5     N    -0.19221   0.34151  -0.50602   0.00000  Uiso   1.00
N9     N    -0.23877   0.40443  -0.43289   0.00000  Uiso   1.00
N13    N    -0.71907   0.80321  -0.61009   0.00000  Uiso   1.00
N17    N    -0.24691   0.34142  -0.56504   0.00000  Uiso   1.00
O1     O    -0.18320   0.20720  -0.13429   0.00000  Uiso   1.00
Zn1    Zn   -0.70430   0.68405  -0.63721   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
H1     C1      1.092   9     S
H5     C5      1.093   .     S
H9     C17     1.091   .     S
H13    C21     1.091   .     S
H17    O1      0.980   .     S
C1     H1      1.092   9_454 S
C1     C9      1.406   .     D
C1     N1      1.348   .     S
C5     C21     1.394   .     S
C5     N1      1.355   .     D
C9     C13     1.458   9_454 S
C9     C17     1.403   .     S
C13    C9      1.458   9     S
C13    N5      1.360   .     S
C13    N9      1.352   .     D
C17    C21     1.395   .     D
N1     Zn1     2.124   .     S
N5     N13     1.356   13_545 D
N9     N17     1.353   .     S
N13    N5      1.356   13_455 D
N13    N17     1.347   13_455 S
N17    N13     1.347   13_545 S
N17    Zn1     2.025   2_465 S
O1     Zn1     1.984   13_546 S
O1     Zn1     2.002   13_545 S
Zn1    N17     2.025   2_465 S
Zn1    O1      1.984   13_454 S
Zn1    O1      2.002   13_455 S
